|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Developing the Third Generation of Calphad Databases - Modelling Al as a Case Study
||Sedigheh Bigdeli, Albert Glensk, Blazej Grabowski, Alexandra Khvan, Huahai Mao, Malin Selleby
|On-Site Speaker (Planned)
In developing the next generation of Calphad databases, new models are used in which each term contributing to the Gibbs energy has a physical meaning. Harmonic vibrations of atoms are modelled using the Einstein temperature, anharmonic vibrations, electronic and magnetic contributions for solid phases each have specific terms. The two-state model is used for the liquid phase. To continue the development, a new description for unary aluminum is presented using the the new models. To be able to develop these new thermodynamic databases we are confined to using existing computational tools but at the same time we want to make the best possible use of atomistic methods and most recent experimental data. Therfore, DFT results for pure Al at finite temperatures are used together with new experimental measurements of the heat capacity. Strenghts and limitations of each method are discussed.
||Planned: Supplemental Proceedings volume